5-(chloromethyl)-1,4-dioxane-2,3-diol

C5H9ClO4 — CID 15606719

IUPAC5-(chloromethyl)-1,4-dioxane-2,3-diol
SMILESOC1OCC(CCl)OC1O
InChIInChI=1S/C5H9ClO4/c6-1-3-2-9-4(7)5(8)10-3/h3-5,7-8H,1-2H2
InChIKeyUCJKVEGFDWBUGC-UHFFFAOYSA-N
MW168.58 g/mol
LogP-0.72
Rot. Bonds1

About 5-(chloromethyl)-1,4-dioxane-2,3-diol

5-(chloromethyl)-1,4-dioxane-2,3-diol (PubChem CID 15606719) has the molecular formula C5H9ClO4 and a molecular weight of 168.58 g/mol. Its IUPAC name is 5-(chloromethyl)-1,4-dioxane-2,3-diol.

Molecular Properties

Compound Name5-(chloromethyl)-1,4-dioxane-2,3-diol
PubChem CID15606719
Molecular FormulaC5H9ClO4
Molecular Weight168.58 g/mol
Exact Mass168.02
IUPAC Name5-(chloromethyl)-1,4-dioxane-2,3-diol
SMILESOC1OCC(CCl)OC1O
InChIInChI=1S/C5H9ClO4/c6-1-3-2-9-4(7)5(8)10-3/h3-5,7-8H,1-2H2
InChIKeyUCJKVEGFDWBUGC-UHFFFAOYSA-N
XLogP-0.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-1,4-dioxane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
2-(chloromethyl)oxirane;pentachloro-λ5-stibane
CID 91666506
2-(chloromethyl)oxirane;dihydroxy(oxo)silane
CID 88521113
4-(chloromethyl)-2-prop-1-en-2-yl-1,3-dioxolane
CID 67926548
4-(chloromethyl)-2-[3-[4-(chloromethyl)-1,3-dioxolan-2-yl]propyl]-1,3-dioxolane
CID 22596460
butane;2-(chloromethyl)oxirane
CID 174952392
(2S,4S)-4-(chloromethyl)-2-ethyl-1,3-dioxolane
CID 55301636
(2S,4R)-4-(chloromethyl)-2-(trifluoromethyl)-1,3-dioxolane
CID 23262096
2-(chloromethyl)oxirane;N-methylmethanamine;hydrochloride
CID 173012465
2-(chloromethyl)oxirane;oxiran-2-ylmethanamine
CID 166746758
2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol
CID 6454463
2-(chloromethyl)oxirane;isocyanic acid
CID 174878236

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,4-dioxane-2,3-diol?
The IUPAC name of 5-(chloromethyl)-1,4-dioxane-2,3-diol (CID 15606719) is 5-(chloromethyl)-1,4-dioxane-2,3-diol.
What is the SMILES notation for 5-(chloromethyl)-1,4-dioxane-2,3-diol?
The canonical SMILES for 5-(chloromethyl)-1,4-dioxane-2,3-diol is OC1OCC(CCl)OC1O.
What is the InChIKey of 5-(chloromethyl)-1,4-dioxane-2,3-diol?
The InChIKey is UCJKVEGFDWBUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO4/c6-1-3-2-9-4(7)5(8)10-3/h3-5,7-8H,1-2H2.
What are the key properties of 5-(chloromethyl)-1,4-dioxane-2,3-diol?
5-(chloromethyl)-1,4-dioxane-2,3-diol has a molecular weight of 168.58 g/mol, XLogP of -0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,4-dioxane-2,3-diol is sourced from PubChem (CID 15606719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).